[(1S,2S,4S,5R,7S,9S,10R,11S,12S,14S,15S,16R,17R,19S)-10-acetyloxy-5,17-dihydroxy-16-[(2S,3R)-3-hydroxy-4-(4-methyl-5-oxo-2H-furan-3-yl)butan-2-yl]-11,15-dimethyl-3,8-dioxahexacyclo[10.7.0.02,4.05,11.07,9.015,19]nonadecan-14-yl] acetate
PubChem CID: 101198624
Connections displayed (default: 10).
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| Topological Polar Surface Area | 165.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | [(1S,2S,4S,5R,7S,9S,10R,11S,12S,14S,15S,16R,17R,19S)-10-acetyloxy-5,17-dihydroxy-16-[(2S,3R)-3-hydroxy-4-(4-methyl-5-oxo-2H-furan-3-yl)butan-2-yl]-11,15-dimethyl-3,8-dioxahexacyclo[10.7.0.02,4.05,11.07,9.015,19]nonadecan-14-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C32H44O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XLECXEWCXHZSAY-MMAXEIPCSA-N |
| Fcsp3 | 0.84375 |
| Logs | -4.236 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.666 |
| Compound Name | [(1S,2S,4S,5R,7S,9S,10R,11S,12S,14S,15S,16R,17R,19S)-10-acetyloxy-5,17-dihydroxy-16-[(2S,3R)-3-hydroxy-4-(4-methyl-5-oxo-2H-furan-3-yl)butan-2-yl]-11,15-dimethyl-3,8-dioxahexacyclo[10.7.0.02,4.05,11.07,9.015,19]nonadecan-14-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 604.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 604.288 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 604.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7477966000000023 |
| Inchi | InChI=1S/C32H44O11/c1-12-16(11-39-29(12)37)7-19(35)13(2)24-20(36)8-17-23-18(9-22(30(17,24)5)40-14(3)33)31(6)27(41-15(4)34)25-21(42-25)10-32(31,38)28-26(23)43-28/h13,17-28,35-36,38H,7-11H2,1-6H3/t13-,17+,18+,19-,20-,21+,22+,23+,24+,25+,26+,27+,28+,30-,31+,32+/m1/s1 |
| Smiles | CC1=C(COC1=O)C[C@H]([C@@H](C)[C@H]2[C@@H](C[C@@H]3[C@@]2([C@H](C[C@H]4[C@H]3[C@H]5[C@H](O5)[C@@]6([C@@]4([C@H]([C@@H]7[C@H](C6)O7)OC(=O)C)C)O)OC(=O)C)C)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anthriscus Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cephalotaxus Oliveri (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lemmaphyllum Microphyllum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Papaver Orientale (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Pelargonium Zonale (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Tacca Chantrieri (Plant) Rel Props:Source_db:cmaup_ingredients